1-[(4-chlorophenyl)methyl]-1-methyl-3-phenylthiourea

C15H15ClN2S — CID 3001991

IUPAC1-[(4-chlorophenyl)methyl]-1-methyl-3-phenylthiourea
SMILESCN(Cc1ccc(Cl)cc1)C(=S)Nc1ccccc1
InChIInChI=1S/C15H15ClN2S/c1-18(11-12-7-9-13(16)10-8-12)15(19)17-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,17,19)
InChIKeyKXRDEIRZJUMFDV-UHFFFAOYSA-N
MW290.82 g/mol
LogP4.17
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-1-methyl-3-phenylthiourea

1-[(4-chlorophenyl)methyl]-1-methyl-3-phenylthiourea (PubChem CID 3001991) has the molecular formula C15H15ClN2S and a molecular weight of 290.82 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-methyl-3-phenylthiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-methyl-3-phenylthiourea
PubChem CID3001991
Molecular FormulaC15H15ClN2S
Molecular Weight290.82 g/mol
Exact Mass290.06
IUPAC Name1-[(4-chlorophenyl)methyl]-1-methyl-3-phenylthiourea
SMILESCN(Cc1ccc(Cl)cc1)C(=S)Nc1ccccc1
InChIInChI=1S/C15H15ClN2S/c1-18(11-12-7-9-13(16)10-8-12)15(19)17-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,17,19)
InChIKeyKXRDEIRZJUMFDV-UHFFFAOYSA-N
XLogP4.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1-methyl-3-phenylthiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-methyl-3-phenylthiourea (CID 3001991) is 1-[(4-chlorophenyl)methyl]-1-methyl-3-phenylthiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-methyl-3-phenylthiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-methyl-3-phenylthiourea is CN(Cc1ccc(Cl)cc1)C(=S)Nc1ccccc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-methyl-3-phenylthiourea?
The InChIKey is KXRDEIRZJUMFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2S/c1-18(11-12-7-9-13(16)10-8-12)15(19)17-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,17,19).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-methyl-3-phenylthiourea?
1-[(4-chlorophenyl)methyl]-1-methyl-3-phenylthiourea has a molecular weight of 290.82 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1-methyl-3-phenylthiourea is sourced from PubChem (CID 3001991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).